Statistical atomic models with complete neglect of differential overlap for the study of free and confined systems

摘要

Total ground-state energies of free and confined many-electron atoms are studied through use of the Thomas-Fermi-Dirac-Weizsaker energy density functional using known properties of the orbital electron densities. The concept of complete neglect of differential overlap put forward by Pople and Segal is combined with the original ideas of Wang and Parr on the development of statistical atomic models. For free atoms, it is found that total energies within 0.1% difference relative to Hartree-Fock values can be obtained using a prefactor lambda = 1/8 in the Weizsacker inhomogeneity correction. The corresponding description of total radial densities and shell structure is found to be overall moderate when compared with Hartree-Fock calculations. It is also shown, for the first time, that this approach properly accounts for the ground-state energy evolution of many-electron atoms confined by hard spherical walls. (c) 2005 Wiley Periodicals, Inc.